2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C21H18N2O4 — CID 119195867

IUPAC2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C21H18N2O4/c24-19-9-10-22(17-8-4-3-7-16(17)19)13-20(25)23-12-15-6-2-1-5-14(15)11-18(23)21(26)27/h1-10,18H,11-13H2,(H,26,27)
InChIKeyBASPLJHTBUAMKY-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.04
Rot. Bonds3

About 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195867) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195867
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)Cn1ccc(=O)c2ccccc21
InChIInChI=1S/C21H18N2O4/c24-19-9-10-22(17-8-4-3-7-16(17)19)13-20(25)23-12-15-6-2-1-5-14(15)11-18(23)21(26)27/h1-10,18H,11-13H2,(H,26,27)
InChIKeyBASPLJHTBUAMKY-UHFFFAOYSA-N
XLogP2.04
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[2-(triazol-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895489
2-(2-pyrazol-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43211238
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
2-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 77088272
1-[2-oxo-2-[(2R)-2-propanoylpiperidin-1-yl]ethyl]quinolin-4-one
CID 97330448
1-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 97093863
2-[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195675
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-(cyclopropylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895751
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195867) is 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)Cn1ccc(=O)c2ccccc21.
What is the InChIKey of 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BASPLJHTBUAMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-19-9-10-22(17-8-4-3-7-16(17)19)13-20(25)23-12-15-6-2-1-5-14(15)11-18(23)21(26)27/h1-10,18H,11-13H2,(H,26,27).
What are the key properties of 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-oxoquinolin-1-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).